N-(4-methoxyphenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 240019
• Molecular Formular: C11H11N3O2S3
• Molecular Mass: 313.41894
• Monoisotopic Mass: 313.00133961
• SMILES: s1c(nnc1S)SCC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CSc1nnc(s1)S
• InChI: InChI=1S/C11H11N3O2S3/c1-16-8-4-2-7(3-5-8)12-9(15)6-18-11-14-13-10(17)19-11/h2-5H,6H2,1H3,(H,12,15)(H,13,17)
• InChIKey: CLGYZVKDWKISNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-(4-methoxyphenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

Database IDs

• MDL Number: MFCD09959608
• PubChem SID: 164295929
• PubChem CID: 24211831

CALCULATED PROPERTIES

• Acid pKa: 6.627681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2514899
• LogD (pH = 7.4): 1.5284138
• Log P: 2.2814963
• Molar Refractivity: 82.0772 cm^3
• Polarizability: 30.460026 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%